Compound information
- Natural Products
- ZC2216084
- Molecular Formula
- C18H23N5O2S
- Molecular Weight
- 373.157245976 g/mol
- Structure
-
- IUPAC Name
- 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(2R)-3-methyl-2-(2-methylpyrazol-3-yl)butyl]urea
- InChI
- InChI=1S/C18H23N5O2S/c1-11(2)13(15-7-8-20-23(15)3)10-19-17(24)22-18-21-14-6-5-12(25-4)9-16(14)26-18/h5-9,11,13H,10H2,1-4H3,(H2,19,21,22,24)/t13-/m0/s1
- InChI Key
- WOLWMIXJIHFPDL-ZDUSSCGKSA-N
- SMILES
- COc1ccc2nc(NC(=O)NC[C@H](c3ccnn3C)C(C)C)sc2c1
- Source
- ZINC000252507557
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 81.07 Å2 | LogP | 3.485 |
| LogS | -3.754 | LogD | 3.484 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.242 | Pgp substrate | 0.022 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.944 | Caco-2 | -4.763 |
| MDCK | -4.872 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.117 | PPB | 79.512 |
| VD | 0.636 | Fu | 1.722 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.825 |
| CYP2A6 substrate | 0.644 | CYP2B6 substrate | 0.687 |
| CYP2C19 inhibitor | 0.7 | CYP2C19 substrate | 0.898 |
| CYP2C8 substrate | 0.616 | CYP2C9 inhibitor | 0.652 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.974 | CYP2E1 substrate | 0.766 |
| CYP3A4 inhibitor | 0.714 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.511 | CL | 5.432 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.362 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.056 |
| FDAMDD | 0.487 | Skin Sensitization | 0.006 |
| Carcinogenicity | 0.033 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.837 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.918 | IGC50 | 2.72 |
| LC50FM | 3.234 | LC50DM | 4.197 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.197 | NR-AR-LBD | 0.265 |
| NR-AhR | 0.966 | NR-Aromatase | 0.085 |
| NR-ER | 0.472 | NR-ER-LBD | 0.304 |
| NR-PPAR-gamma | 0.483 | SR-ARE | 0.551 |
| SR-ATAD5 | 0.703 | SR-HSE | 0.056 |
| SR-MMP | 0.54 | SR-p53 | 0.347 |
Similar covalent drugs
No similar covalent drugs found for this compound.